diff --git a/examples/rheo/oxidation/log.17Apr2024.oxidation.g++.4 b/examples/rheo/oxidation/log.17Apr2024.oxidation.g++.4 deleted file mode 100644 index 92eb4aa94a..0000000000 --- a/examples/rheo/oxidation/log.17Apr2024.oxidation.g++.4 +++ /dev/null @@ -1,488 +0,0 @@ -LAMMPS (17 Apr 2024 - Development - patch_5May2020-18508-g3c0eaf6870-modified) -# ------ 2D oxidizing bar ------ # - -dimension 2 -units lj -atom_style hybrid rheo/thermal bond -boundary m m p -comm_modify vel yes -newton off - -region box block -60 60 0 80 -0.01 0.01 units box -create_box 3 box bond/types 2 extra/bond/per/atom 20 extra/special/per/atom 50 -Created orthogonal box = (-60 0 -0.01) to (60 80 0.01) - 2 by 2 by 1 MPI processor grid - -region lbar block -15 0 3 80 EDGE EDGE units box -region rbar block 0 15 3 80 EDGE EDGE units box -region bar union 2 lbar rbar -region floor block EDGE EDGE EDGE 3.0 EDGE EDGE units box - -lattice hex 1.0 -Lattice spacing in x,y,z = 1.0745699 1.8612097 1.0745699 -create_atoms 1 region bar -Created 2255 atoms - using lattice units in orthogonal box = (-60 0 -0.01) to (60 80 0.01) - create_atoms CPU = 0.001 seconds -create_atoms 3 region floor -Created 446 atoms - using lattice units in orthogonal box = (-60 0 -0.01) to (60 80 0.01) - create_atoms CPU = 0.000 seconds - -set region rbar type 2 -Setting atom values ... - 1148 settings made for type -group bar type 1 2 -2255 atoms in group bar -group rbar type 2 -1148 atoms in group rbar -group floor type 3 -446 atoms in group floor - -set group all sph/e 0.0 -Setting atom values ... - 2701 settings made for sph/e -set group all rheo/status 1 -Setting atom values ... - 2701 settings made for rheo/status - -# ------ Model parameters ------# - -variable cut equal 3.0 -variable n equal 1.0 -variable rho0 equal 1.0 -variable cs equal 1.0 -variable mp equal ${rho0}/${n} -variable mp equal 1/${n} -variable mp equal 1/1 -variable zeta equal 0.05 -variable kappa equal 0.1*${rho0}/${mp} -variable kappa equal 0.1*1/${mp} -variable kappa equal 0.1*1/1 -variable dt_max equal 0.1*${cut}/${cs}/3 -variable dt_max equal 0.1*3/${cs}/3 -variable dt_max equal 0.1*3/1/3 -variable eta equal 0.05 -variable Cv equal 1.0 -variable L equal 0.1 -variable Tf equal 1.0 - -mass * ${mp} -mass * 1 -timestep 0.1 - -pair_style hybrid/overlay rheo ${cut} artificial/visc ${zeta} rheo/solid -pair_style hybrid/overlay rheo 3 artificial/visc ${zeta} rheo/solid -pair_style hybrid/overlay rheo 3 artificial/visc 0.05 rheo/solid -pair_coeff * * rheo -pair_coeff * * rheo/solid 1.0 1.0 1.0 - -special_bonds lj 0.0 1.0 1.0 coul 0.0 1.0 1.0 -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 1 1 - special bond factors coul: 0 1 1 - 0 = max # of 1-2 neighbors - 101 = max # of special neighbors - special bonds CPU = 0.000 seconds -create_bonds many bar bar 1 0 1.5 -Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 3.3 - ghost atom cutoff = 3.3 - binsize = 1.65, bins = 73 49 1 - 3 neighbor lists, perpetual/occasional/extra = 2 1 0 - (1) command create_bonds, occasional - attributes: full, newton off - pair build: full/bin - stencil: full/bin/2d - bin: standard - (2) pair rheo, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: full/bin/2d - bin: standard - (3) pair rheo/solid, perpetual, trim from (2) - attributes: half, newton off, cut 1.3 - pair build: trim - stencil: none - bin: none -Added 6547 bonds, new total = 6547 -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 1 1 - special bond factors coul: 0 1 1 - 6 = max # of 1-2 neighbors - 101 = max # of special neighbors - special bonds CPU = 0.000 seconds -special_bonds lj 0.0 1.0 1.0 coul 1.0 1.0 1.0 - -bond_style hybrid bpm/spring rheo/shell t/form 100 -bond_coeff 1 bpm/spring 1.0 1.0 1.0 -bond_coeff 2 rheo/shell 0.2 0.2 0.1 - -# ------ Apply dynamics ------# - -# Note: surface detection is not performed on solid bodies, so cannot use surface property -compute coord all rheo/property/atom coordination -variable surf atom c_coord<22 -group surf dynamic all var surf every 10 -dynamic group surf defined - -fix 1 all rheo ${cut} quintic 0 thermal shift surface/detection coordination 22 8 -fix 1 all rheo 3 quintic 0 thermal shift surface/detection coordination 22 8 -fix 2 all rheo/viscosity * constant ${eta} -fix 2 all rheo/viscosity * constant 0.05 -fix 3 all rheo/pressure * linear -fix 4 all rheo/thermal conductivity * constant ${kappa} specific/heat * constant ${Cv} Tfreeze * constant ${Tf} latent/heat * constant ${L} react 1.5 1 -fix 4 all rheo/thermal conductivity * constant 0.1 specific/heat * constant ${Cv} Tfreeze * constant ${Tf} latent/heat * constant ${L} react 1.5 1 -fix 4 all rheo/thermal conductivity * constant 0.1 specific/heat * constant 1 Tfreeze * constant ${Tf} latent/heat * constant ${L} react 1.5 1 -fix 4 all rheo/thermal conductivity * constant 0.1 specific/heat * constant 1 Tfreeze * constant 1 latent/heat * constant ${L} react 1.5 1 -fix 4 all rheo/thermal conductivity * constant 0.1 specific/heat * constant 1 Tfreeze * constant 1 latent/heat * constant 0.1 react 1.5 1 - -fix 5 rbar rheo/oxidation 1.5 2 1.0 -fix 6 all wall/harmonic ylo EDGE 2.0 1.0 1.0 -fix 7 all gravity 5e-5 vector 0 -1 0 -fix 8 floor setforce 0.0 0.0 0.0 -fix 9 surf add/heat linear 1.1 0.05 -fix 10 floor add/heat constant 0 overwrite yes # fix the temperature of the floor -fix 11 all enforce2d - -compute surf all rheo/property/atom surface -compute rho all rheo/property/atom rho -compute phase all rheo/property/atom phase -compute status all rheo/property/atom status -compute temp all rheo/property/atom temperature -compute eng all rheo/property/atom energy -compute nbond_shell all rheo/property/atom nbond/shell -compute nbond_solid all nbond/atom bond/type 1 - -# ------ Output & Run ------ # - -thermo 200 -thermo_style custom step time ke press atoms - -dump 1 all custom 200 atomDump id type x y vx vy fx fy c_phase c_temp c_eng c_nbond_solid c_nbond_shell c_rho c_surf c_status - -run 40000 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- BPM bond style: doi:10.1039/D3SM01373A - -@Article{Clemmer2024, - author = {Clemmer, Joel T. and Monti, Joseph M. and Lechman, Jeremy B.}, - title = {A soft departure from jamming: the compaction of deformable - granular matter under high pressures}, - journal = {Soft Matter}, - year = 2024, - volume = 20, - number = 8, - pages = {1702--1718} -} - -- @article{PalermoInPrep, - journal = {in prep}, - title = {RHEO: A Hybrid Mesh-Free Model Framework for Dynamic Multi-Phase Flows}, - year = {2024}, - author = {Eric T. Palermo and Ki T. Wolf and Joel T. Clemmer and Thomas C. O'Connor}, -} - -- @article{ApplMathModel.130.310, - title = {A hybrid smoothed-particle hydrodynamics model of oxide skins on molten aluminum}, - journal = {Applied Mathematical Modelling}, - volume = {130}, - pages = {310-326}, - year = {2024}, - issn = {0307-904X}, - doi = {https://doi.org/10.1016/j.apm.2024.02.027}, - author = {Joel T. Clemmer and Flint Pierce and Thomas C. O'Connor and Thomas D. Nevins and Elizabeth M.C. Jones and Jeremy B. Lechman and John Tencer}, -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 3.3 - ghost atom cutoff = 3.3 - binsize = 1.65, bins = 73 49 1 - 8 neighbor lists, perpetual/occasional/extra = 7 1 0 - (1) pair rheo, perpetual, half/full from (3) - attributes: half, newton off - pair build: halffull/newtoff - stencil: none - bin: none - (2) pair rheo/solid, perpetual, trim from (4) - attributes: half, newton off, cut 1.3 - pair build: trim - stencil: none - bin: none - (3) compute RHEO/KERNEL, perpetual - attributes: full, newton off - pair build: full/bin - stencil: full/bin/2d - bin: standard - (4) compute RHEO/GRAD, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) compute RHEO/VSHIFT, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (6) compute RHEO/SURFACE, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (7) fix rheo/thermal, occasional, trim from (4) - attributes: half, newton off, cut 3 - pair build: trim - stencil: none - bin: none - (8) fix rheo/oxidation, perpetual, trim from (3) - attributes: full, newton off, cut 1.8 - pair build: trim - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 25.96 | 25.96 | 25.96 Mbytes - Step Time KinEng Press Atoms - 0 0 0 0 2701 - 200 20 4.1743799e-07 1.1743617e-07 2701 - 400 40 1.6697519e-06 4.6974469e-07 2701 - 600 60 3.7127333e-06 1.0646825e-05 2701 - 800 80 4.6683656e-06 0.00015182605 2701 - 1000 100 4.7368707e-06 0.00028128761 2701 - 1200 120 3.4384322e-06 0.00045913378 2701 - 1400 140 1.4119866e-06 0.00055627091 2701 - 1600 160 4.4114517e-07 0.00058247308 2701 - 1800 180 4.8289229e-07 0.0005510948 2701 - 2000 200 1.8494183e-06 0.00048386222 2701 - 2200 220 3.3319816e-06 0.00037903264 2701 - 2400 240 3.8128922e-06 0.00024115906 2701 - 2600 260 3.1943401e-06 9.727407e-05 2701 - 2800 280 1.6172816e-06 -2.632162e-05 2701 - 3000 300 3.6100709e-07 -8.5761867e-05 2701 - 3200 320 1.4745502e-07 -5.9204127e-05 2701 - 3400 340 8.3369782e-07 8.8312464e-07 2701 - 3600 360 2.0484052e-06 5.8521477e-05 2701 - 3800 380 3.1639387e-06 0.0001685663 2701 - 4000 400 3.1692907e-06 0.00026875988 2701 - 4200 420 2.391933e-06 0.00038621787 2701 - 4400 440 1.1964404e-06 0.00048901286 2701 - 4600 460 4.0508824e-07 0.00051863639 2701 - 4800 480 5.4908507e-07 0.00049263754 2701 - 5000 500 1.3139665e-06 0.00041984264 2701 - 5200 520 2.1939161e-06 0.00033095351 2701 - 5400 540 2.3687031e-06 0.00022422981 2701 - 5600 560 1.8280882e-06 0.00011544328 2701 - 5800 580 8.8610517e-07 2.9307791e-05 2701 - 6000 600 2.0989359e-07 -1.7340941e-05 2701 - 6200 620 2.8658301e-07 -8.1237835e-06 2701 - 6400 640 9.7636239e-07 4.3755922e-05 2701 - 6600 660 1.891303e-06 0.0001185719 2701 - 6800 680 2.4149904e-06 0.00020830273 2701 - 7000 700 2.3174953e-06 0.00030114767 2701 - 7200 720 1.7918612e-06 0.00037821537 2701 - 7400 740 1.2114987e-06 0.0004233475 2701 - 7600 760 9.9661553e-07 0.00042958263 2701 - 7800 780 1.1552559e-06 0.00039944618 2701 - 8000 800 1.5249138e-06 0.00034034478 2701 - 8200 820 1.7453861e-06 0.00026826463 2701 - 8400 840 1.6259021e-06 0.00019131768 2701 - 8600 860 1.2612805e-06 0.0001162957 2701 - 8800 880 8.6964518e-07 7.1771506e-05 2701 - 9000 900 7.6892472e-07 5.6170687e-05 2701 - 9200 920 1.0780045e-06 7.1925995e-05 2701 - 9400 940 1.6514902e-06 0.00011635293 2701 - 9600 960 2.1891377e-06 0.00017599885 2701 - 9800 980 2.4551701e-06 0.00024127934 2701 - 10000 1000 2.4277051e-06 0.00029918622 2701 - 10200 1020 2.2655987e-06 0.00034067996 2701 - 10400 1040 2.1767207e-06 0.00035598133 2701 - 10600 1060 2.2796719e-06 0.00034359076 2701 - 10800 1080 2.4884225e-06 0.00030749714 2701 - 11000 1100 2.6387215e-06 0.00025725198 2701 - 11200 1120 2.5968908e-06 0.00020170699 2701 - 11400 1140 2.4108931e-06 0.00015185858 2701 - 11600 1160 2.2375166e-06 0.00011800349 2701 - 11800 1180 2.2407196e-06 0.00010646971 2701 - 12000 1200 2.4845263e-06 0.00011817498 2701 - 12200 1220 2.8733204e-06 0.00015013186 2701 - 12400 1240 3.2437087e-06 0.00019211975 2701 - 12600 1260 3.4732728e-06 0.00023620276 2701 - 12800 1280 3.5836611e-06 0.00027352269 2701 - 13000 1300 3.6592211e-06 0.00029533734 2701 - 13200 1320 3.782506e-06 0.00030032559 2701 - 13400 1340 3.9807086e-06 0.00028395722 2701 - 13600 1360 4.2023176e-06 0.00025390325 2701 - 13800 1380 4.3559781e-06 0.00021794236 2701 - 14000 1400 4.4273371e-06 0.00018026034 2701 - 14200 1420 4.49867e-06 0.0001526569 2701 - 14400 1440 4.6591574e-06 0.00013707051 2701 - 14600 1460 4.9589583e-06 0.00013803875 2701 - 14800 1480 5.3859375e-06 0.00015455425 2701 - 15000 1500 5.8639557e-06 0.00017954785 2701 - 15200 1520 6.3075561e-06 0.0002084257 2701 - 15400 1540 6.7022179e-06 0.0002347669 2701 - 15600 1560 7.0789688e-06 0.00025020766 2701 - 15800 1580 7.4734777e-06 0.00025394845 2701 - 16000 1600 7.8884743e-06 0.00024571725 2701 - 16200 1620 8.3224059e-06 0.00022706648 2701 - 16400 1640 8.7337783e-06 0.00020320706 2701 - 16600 1660 9.1454649e-06 0.00017824346 2701 - 16800 1680 9.5948793e-06 0.00015961835 2701 - 17000 1700 1.0106407e-05 0.00015135471 2701 - 17200 1720 1.0707273e-05 0.00015166884 2701 - 17400 1740 1.1392597e-05 0.0001645916 2701 - 17600 1760 1.2118829e-05 0.00018119729 2701 - 17800 1780 1.2846056e-05 0.0002003616 2701 - 18000 1800 1.3555288e-05 0.00021585952 2701 - 18200 1820 1.4301024e-05 0.00022290158 2701 - 18400 1840 1.5089217e-05 0.00021970192 2701 - 18600 1860 1.5902351e-05 0.00020911128 2701 - 18800 1880 1.6753175e-05 0.00019278718 2701 - 19000 1900 1.7602996e-05 0.00017584076 2701 - 19200 1920 1.8479378e-05 0.00016206226 2701 - 19400 1940 1.9421603e-05 0.00015575677 2701 - 19600 1960 2.0477421e-05 0.00015687558 2701 - 19800 1980 2.1617288e-05 0.00016424998 2701 - 20000 2000 2.2814347e-05 0.00017466664 2701 - 20200 2020 2.4029097e-05 0.00018647149 2701 - 20400 2040 2.5255953e-05 0.00019516077 2701 - 20600 2060 2.649418e-05 0.00019906384 2701 - 20800 2080 2.7755897e-05 0.00019630586 2701 - 21000 2100 2.9067854e-05 0.00018674721 2701 - 21200 2120 3.0396477e-05 0.0001758048 2701 - 21400 2140 3.1759719e-05 0.00016782801 2701 - 21600 2160 3.3193597e-05 0.00016324138 2701 - 21800 2180 3.4729384e-05 0.00016124274 2701 - 22000 2200 3.6367594e-05 0.00016437457 2701 - 22200 2220 3.8095131e-05 0.00017015573 2701 - 22400 2240 3.9867003e-05 0.00017649465 2701 - 22600 2260 4.169511e-05 0.00018111374 2701 - 22800 2280 4.3566134e-05 0.00018104136 2701 - 23000 2300 4.5461538e-05 0.00017822707 2701 - 23200 2320 4.7377333e-05 0.00017285066 2701 - 23400 2340 4.9354403e-05 0.00016826524 2701 - 23600 2360 5.1399791e-05 0.00016517913 2701 - 23800 2380 5.3510931e-05 0.00016299649 2701 - 24000 2400 5.5681048e-05 0.00016256674 2701 - 24200 2420 5.7902429e-05 0.00016513449 2701 - 24400 2440 6.0216049e-05 0.00016895109 2701 - 24600 2460 6.270982e-05 0.00016946227 2701 - 24800 2480 6.5390117e-05 0.00016589426 2701 - 25000 2500 6.8121899e-05 0.00016241676 2701 - 25200 2520 7.0947331e-05 0.00015624292 2701 - 25400 2540 7.4304148e-05 0.0001449537 2701 - 25600 2560 7.7745077e-05 0.00013179658 2701 - 25800 2580 8.0739829e-05 0.00013098838 2701 - 26000 2600 8.3827874e-05 0.00014278841 2701 - 26200 2620 8.7060677e-05 0.00015381649 2701 - 26400 2640 9.0266508e-05 0.00016130999 2701 - 26600 2660 9.3339049e-05 0.00016908268 2701 - 26800 2680 9.6347013e-05 0.00016771087 2701 - 27000 2700 9.9294711e-05 0.00016577315 2701 - 27200 2720 0.00010230007 0.0001670893 2701 - 27400 2740 0.00010547172 0.00016569077 2701 - 27600 2760 0.00010872426 0.00016506303 2701 - 27800 2780 0.00011201844 0.00016482702 2701 - 28000 2800 0.00011532129 0.00016694886 2701 - 28200 2820 0.00011869854 0.00016163005 2701 - 28400 2840 0.00012209747 0.00015339281 2701 - 28600 2860 0.00012549322 0.00014765883 2701 - 28800 2880 0.00012898685 0.00014241765 2701 - 29000 2900 0.00013259039 0.00014215724 2701 - 29200 2920 0.00013628209 0.00014881155 2701 - 29400 2940 0.00014001213 0.00015671333 2701 - 29600 2960 0.00014379216 0.00016446215 2701 - 29800 2980 0.00014764687 0.0001639602 2701 - 30000 3000 0.00015142301 0.00015664816 2701 - 30200 3020 0.00015496407 0.00015545099 2701 - 30400 3040 0.00015797338 0.00015368625 2701 - 30600 3060 0.00016042141 0.00015679918 2701 - 30800 3080 0.00016244716 0.00016093678 2701 - 31000 3100 0.00016202247 0.00016066954 2701 - 31200 3120 0.0001613312 0.00015932059 2701 - 31400 3140 0.00016274961 0.00015988567 2701 - 31600 3160 0.00016541518 0.00015724809 2701 - 31800 3180 0.00016809362 0.00015498827 2701 - 32000 3200 0.00017067801 0.00014830489 2701 - 32200 3220 0.00017333906 0.00014371345 2701 - 32400 3240 0.0001759011 0.00014421259 2701 - 32600 3260 0.00017849952 0.00014228443 2701 - 32800 3280 0.00017801812 0.00014117391 2701 - 33000 3300 0.00017718857 0.00014644675 2701 - 33200 3320 0.00017833666 0.0001291286 2701 - 33400 3340 0.000178576 0.00014878558 2701 - 33600 3360 0.00017846711 0.00013905481 2701 - 33800 3380 0.00017822937 0.00015535996 2701 - 34000 3400 0.00017899663 0.00016094303 2701 - 34200 3420 0.00017924661 0.00015017553 2701 - 34400 3440 0.00018024855 0.00014723549 2701 - 34600 3460 0.00018143865 0.00013903131 2701 - 34800 3480 0.00018258173 0.00013722112 2701 - 35000 3500 0.00018404873 0.00014675949 2701 - 35200 3520 0.00018538521 0.00015108242 2701 - 35400 3540 0.00018669649 0.00014564852 2701 - 35600 3560 0.00018814608 0.00013762161 2701 - 35800 3580 0.00018967415 0.00014602307 2701 - 36000 3600 0.00019146735 0.000126909 2701 - 36200 3620 0.00019414036 0.00012384379 2701 - 36400 3640 0.00019613057 0.00011059573 2701 - 36600 3660 0.00019897104 0.00013621801 2701 - 36800 3680 0.00020169688 0.00013665462 2701 - 37000 3700 0.00020447655 0.00013929258 2701 - 37200 3720 0.00020711105 0.0001363895 2701 - 37400 3740 0.00021077854 0.00013610672 2701 - 37600 3760 0.00021303084 0.00015051235 2701 - 37800 3780 0.00021619561 0.00012664801 2701 - 38000 3800 0.0002194018 0.00012808247 2701 - 38200 3820 0.00022242646 0.0001360174 2701 - 38400 3840 0.00022531568 0.00013311221 2701 - 38600 3860 0.00022821731 0.00013523939 2701 - 38800 3880 0.000231228 0.00014090695 2701 - 39000 3900 0.00023404038 0.00013661835 2701 - 39200 3920 0.00023755044 0.00013659469 2701 - 39400 3940 0.00024009059 0.00012097907 2701 - 39600 3960 0.0002432098 9.7877876e-05 2701 - 39800 3980 0.00024475294 0.0001164688 2701 - 40000 4000 0.00024171274 0.00012432219 2701 -Loop time of 192.659 on 4 procs for 40000 steps with 2701 atoms - -Performance: 1793840.118 tau/day, 207.620 timesteps/s, 560.783 katom-step/s -99.6% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 16.881 | 24.402 | 30.74 | 114.6 | 12.67 -Bond | 1.1126 | 1.8917 | 2.6935 | 43.3 | 0.98 -Neigh | 35.387 | 35.508 | 35.625 | 1.5 | 18.43 -Comm | 1.5499 | 1.6694 | 1.8006 | 7.4 | 0.87 -Output | 0.99755 | 1.0072 | 1.0165 | 0.8 | 0.52 -Modify | 120.6 | 127.43 | 135.54 | 54.8 | 66.14 -Other | | 0.7553 | | | 0.39 - -Nlocal: 675.25 ave 1373 max 7 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 103 ave 163 max 50 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Neighs: 10509 ave 21592 max 126 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 20367 ave 41981 max 141 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 81468 -Ave neighs/atom = 30.162162 -Ave special neighs/atom = 1.6593854 -Neighbor list builds = 39932 -Dangerous builds = 0 - -Total wall time: 0:03:12 diff --git a/examples/rheo/oxidation/log.27Jun2024.oxidation.g++.4 b/examples/rheo/oxidation/log.27Jun2024.oxidation.g++.4 new file mode 100644 index 0000000000..b6b8fab6dc --- /dev/null +++ b/examples/rheo/oxidation/log.27Jun2024.oxidation.g++.4 @@ -0,0 +1,486 @@ +LAMMPS (27 Jun 2024) +# ------ 2D oxidizing bar ------ # + +dimension 2 +units lj +atom_style hybrid rheo/thermal bond +boundary m m p +comm_modify vel yes +newton off + +region box block -60 60 0 80 -0.01 0.01 units box +create_box 3 box bond/types 2 extra/bond/per/atom 20 extra/special/per/atom 50 +Created orthogonal box = (-60 0 -0.01) to (60 80 0.01) + 2 by 2 by 1 MPI processor grid + +region lbar block -15 0 3 80 EDGE EDGE units box +region rbar block 0 15 3 80 EDGE EDGE units box +region bar union 2 lbar rbar +region floor block EDGE EDGE EDGE 3.0 EDGE EDGE units box + +lattice hex 1.0 +Lattice spacing in x,y,z = 1.0745699 1.8612097 1.0745699 +create_atoms 1 region bar +Created 2255 atoms + using lattice units in orthogonal box = (-60 0 -0.01) to (60 80 0.01) + create_atoms CPU = 0.004 seconds +create_atoms 3 region floor +Created 446 atoms + using lattice units in orthogonal box = (-60 0 -0.01) to (60 80 0.01) + create_atoms CPU = 0.000 seconds + +set region rbar type 2 +Setting atom values ... + 1148 settings made for type +group bar type 1 2 +2255 atoms in group bar +group rbar type 2 +1148 atoms in group rbar +group floor type 3 +446 atoms in group floor + +set group all sph/e 0.0 +Setting atom values ... + 2701 settings made for sph/e +set group all rheo/status 1 +Setting atom values ... + 2701 settings made for rheo/status + +# ------ Model parameters ------# + +variable cut equal 3.0 +variable n equal 1.0 +variable rho0 equal 1.0 +variable cs equal 1.0 +variable mp equal ${rho0}/${n} +variable mp equal 1/${n} +variable mp equal 1/1 +variable zeta equal 0.05 +variable kappa equal 0.1*${rho0}/${mp} +variable kappa equal 0.1*1/${mp} +variable kappa equal 0.1*1/1 +variable dt_max equal 0.1*${cut}/${cs}/3 +variable dt_max equal 0.1*3/${cs}/3 +variable dt_max equal 0.1*3/1/3 +variable eta equal 0.05 +variable Cv equal 1.0 +variable L equal 0.1 +variable Tf equal 1.0 + +mass * ${mp} +mass * 1 +timestep 0.1 + +pair_style hybrid/overlay rheo ${cut} artificial/visc ${zeta} rheo/solid +pair_style hybrid/overlay rheo 3 artificial/visc ${zeta} rheo/solid +pair_style hybrid/overlay rheo 3 artificial/visc 0.05 rheo/solid +pair_coeff * * rheo +pair_coeff * * rheo/solid 1.0 1.0 1.0 + +special_bonds lj 0.0 1.0 1.0 coul 0.0 1.0 1.0 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 0 = max # of 1-2 neighbors + 101 = max # of special neighbors + special bonds CPU = 0.000 seconds +create_bonds many bar bar 1 0 1.5 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 73 49 1 + 3 neighbor lists, perpetual/occasional/extra = 2 1 0 + (1) command create_bonds, occasional + attributes: full, newton off + pair build: full/bin + stencil: full/bin/2d + bin: standard + (2) pair rheo, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: full/bin/2d + bin: standard + (3) pair rheo/solid, perpetual, trim from (2) + attributes: half, newton off, cut 1.3 + pair build: trim + stencil: none + bin: none +Added 6547 bonds, new total = 6547 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 6 = max # of 1-2 neighbors + 101 = max # of special neighbors + special bonds CPU = 0.000 seconds +special_bonds lj 0.0 1.0 1.0 coul 1.0 1.0 1.0 + +bond_style hybrid bpm/spring rheo/shell t/form 100 +bond_coeff 1 bpm/spring 1.0 1.0 1.0 +bond_coeff 2 rheo/shell 0.2 0.2 0.1 + +# ------ Apply dynamics ------# + +# Note: surface detection is not performed on solid bodies, so cannot use surface property +compute coord all rheo/property/atom coordination +variable surf atom c_coord<22 +group surf dynamic all var surf every 10 +dynamic group surf defined + +fix 1 all rheo ${cut} quintic 0 thermal shift surface/detection coordination 22 8 +fix 1 all rheo 3 quintic 0 thermal shift surface/detection coordination 22 8 +fix 2 all rheo/viscosity * constant ${eta} +fix 2 all rheo/viscosity * constant 0.05 +fix 3 all rheo/pressure * linear +fix 4 all rheo/thermal conductivity * constant ${kappa} specific/heat * constant ${Cv} Tfreeze * constant ${Tf} latent/heat * constant ${L} react 1.5 1 +fix 4 all rheo/thermal conductivity * constant 0.1 specific/heat * constant ${Cv} Tfreeze * constant ${Tf} latent/heat * constant ${L} react 1.5 1 +fix 4 all rheo/thermal conductivity * constant 0.1 specific/heat * constant 1 Tfreeze * constant ${Tf} latent/heat * constant ${L} react 1.5 1 +fix 4 all rheo/thermal conductivity * constant 0.1 specific/heat * constant 1 Tfreeze * constant 1 latent/heat * constant ${L} react 1.5 1 +fix 4 all rheo/thermal conductivity * constant 0.1 specific/heat * constant 1 Tfreeze * constant 1 latent/heat * constant 0.1 react 1.5 1 + +fix 5 rbar rheo/oxidation 1.5 2 1.0 +fix 6 all wall/harmonic ylo EDGE 2.0 1.0 1.0 +fix 7 all gravity 5e-5 vector 0 -1 0 +fix 8 floor setforce 0.0 0.0 0.0 +fix 9 surf add/heat linear 1.1 0.5 +fix 10 floor add/heat constant 0 overwrite yes # fix the temperature of the floor +fix 11 all enforce2d + +compute surf all rheo/property/atom surface +compute rho all rheo/property/atom rho +compute phase all rheo/property/atom phase +compute temp all rheo/property/atom temperature +compute eng all rheo/property/atom energy +compute nbond_shell all rheo/property/atom nbond/shell +compute nbond_solid all nbond/atom bond/type 1 + +# ------ Output & Run ------ # + +thermo 200 +thermo_style custom step time ke press atoms + +#dump 1 all custom 200 atomDump id type x y vx vy fx fy c_phase c_temp c_eng c_nbond_solid c_nbond_shell c_rho c_surf + +run 40000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- BPM bond style: doi:10.1039/D3SM01373A + +@Article{Clemmer2024, + author = {Clemmer, Joel T. and Monti, Joseph M. and Lechman, Jeremy B.}, + title = {A soft departure from jamming: the compaction of deformable + granular matter under high pressures}, + journal = {Soft Matter}, + year = 2024, + volume = 20, + number = 8, + pages = {1702--1718} +} + +- @article{PalermoInPrep, + journal = {in prep}, + title = {RHEO: A Hybrid Mesh-Free Model Framework for Dynamic Multi-Phase Flows}, + year = {2024}, + author = {Eric T. Palermo and Ki T. Wolf and Joel T. Clemmer and Thomas C. O'Connor}, +} + +- @article{ApplMathModel.130.310, + title = {A hybrid smoothed-particle hydrodynamics model of oxide skins on molten aluminum}, + journal = {Applied Mathematical Modelling}, + volume = {130}, + pages = {310-326}, + year = {2024}, + issn = {0307-904X}, + doi = {https://doi.org/10.1016/j.apm.2024.02.027}, + author = {Joel T. Clemmer and Flint Pierce and Thomas C. O'Connor and Thomas D. Nevins and Elizabeth M.C. Jones and Jeremy B. Lechman and John Tencer}, +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 73 49 1 + 8 neighbor lists, perpetual/occasional/extra = 7 1 0 + (1) pair rheo, perpetual, half/full from (3) + attributes: half, newton off + pair build: halffull/newtoff + stencil: none + bin: none + (2) pair rheo/solid, perpetual, trim from (4) + attributes: half, newton off, cut 1.3 + pair build: trim + stencil: none + bin: none + (3) compute RHEO/KERNEL, perpetual + attributes: full, newton off + pair build: full/bin + stencil: full/bin/2d + bin: standard + (4) compute RHEO/GRAD, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) compute RHEO/VSHIFT, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) compute RHEO/SURFACE, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (7) fix rheo/thermal, occasional, trim from (4) + attributes: half, newton off, cut 3 + pair build: trim + stencil: none + bin: none + (8) fix rheo/oxidation, perpetual, trim from (3) + attributes: full, newton off, cut 1.8 + pair build: trim + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 25.96 | 25.96 | 25.96 Mbytes + Step Time KinEng Press Atoms + 0 0 0 0 2701 + 200 20 4.1737457e-07 1.298459e-07 2701 + 400 40 1.6692448e-06 4.9223021e-07 2701 + 600 60 3.7115752e-06 1.0476692e-05 2701 + 800 80 4.678922e-06 0.00015017477 2701 + 1000 100 4.7534549e-06 0.00027967322 2701 + 1200 120 3.4532974e-06 0.00045908503 2701 + 1400 140 1.4159611e-06 0.00055855688 2701 + 1600 160 4.5151976e-07 0.00058351591 2701 + 1800 180 5.1656107e-07 0.00055163637 2701 + 2000 200 1.882995e-06 0.00048349046 2701 + 2200 220 3.3481991e-06 0.00037790487 2701 + 2400 240 3.8173347e-06 0.00023972848 2701 + 2600 260 3.1832818e-06 9.5696995e-05 2701 + 2800 280 1.5994934e-06 -2.7484809e-05 2701 + 3000 300 3.573403e-07 -8.56391e-05 2701 + 3200 320 1.6485893e-07 -5.6974248e-05 2701 + 3400 340 8.5665044e-07 3.473389e-06 2701 + 3600 360 2.0801421e-06 5.7938582e-05 2701 + 3800 380 3.1934959e-06 0.00016746888 2701 + 4000 400 3.2540476e-06 0.00026471904 2701 + 4200 420 2.5603544e-06 0.00037699521 2701 + 4400 440 1.4309318e-06 0.00047456272 2701 + 4600 460 6.5231009e-07 0.00050551979 2701 + 4800 480 6.9010626e-07 0.00048100816 2701 + 5000 500 1.2663499e-06 0.00042166061 2701 + 5200 520 2.0653769e-06 0.00033547376 2701 + 5400 540 2.2709253e-06 0.00023015884 2701 + 5600 560 1.7864994e-06 0.00013378564 2701 + 5800 580 9.5638493e-07 4.4666688e-05 2701 + 6000 600 3.0331342e-07 -1.884252e-06 2701 + 6200 620 3.451498e-07 8.3090163e-07 2701 + 6400 640 9.5098597e-07 4.7759688e-05 2701 + 6600 660 1.8169765e-06 0.00011801205 2701 + 6800 680 2.3723951e-06 0.00019823562 2701 + 7000 700 2.3542553e-06 0.00028873701 2701 + 7200 720 1.9132157e-06 0.00036386547 2701 + 7400 740 1.4123115e-06 0.00040731263 2701 + 7600 760 1.2422941e-06 0.00041151319 2701 + 7800 780 1.4355275e-06 0.00038364583 2701 + 8000 800 1.7835754e-06 0.00032724239 2701 + 8200 820 1.961321e-06 0.00025932051 2701 + 8400 840 1.8005786e-06 0.00018763659 2701 + 8600 860 1.4274768e-06 0.00012392727 2701 + 8800 880 1.075959e-06 8.1241673e-05 2701 + 9000 900 1.014674e-06 7.0104531e-05 2701 + 9200 920 1.3155353e-06 8.7991534e-05 2701 + 9400 940 1.815649e-06 0.00012975516 2701 + 9600 960 2.2699387e-06 0.0001861001 2701 + 9800 980 2.4916284e-06 0.00024375475 2701 + 10000 1000 2.4741893e-06 0.00029466715 2701 + 10200 1020 2.3835838e-06 0.00032733587 2701 + 10400 1040 2.3816351e-06 0.00033659466 2701 + 10600 1060 2.5177605e-06 0.00032136429 2701 + 10800 1080 2.6973866e-06 0.00028678114 2701 + 11000 1100 2.8219278e-06 0.00023889501 2701 + 11200 1120 2.794743e-06 0.00019226876 2701 + 11400 1140 2.667182e-06 0.00015100316 2701 + 11600 1160 2.5918212e-06 0.00012484649 2701 + 11800 1180 2.6802845e-06 0.00011912201 2701 + 12000 1200 2.9620111e-06 0.00013336302 2701 + 12200 1220 3.3281225e-06 0.00016262605 2701 + 12400 1240 3.6587842e-06 0.00020175308 2701 + 12600 1260 3.8696418e-06 0.00023984351 2701 + 12800 1280 3.9774608e-06 0.00026981166 2701 + 13000 1300 4.0621923e-06 0.00028706126 2701 + 13200 1320 4.2118368e-06 0.00028639136 2701 + 13400 1340 4.4229032e-06 0.00026844105 2701 + 13600 1360 4.6415059e-06 0.00023789752 2701 + 13800 1380 4.8106868e-06 0.00020524655 2701 + 14000 1400 4.9343741e-06 0.00017392428 2701 + 14200 1420 5.0835921e-06 0.00015013775 2701 + 14400 1440 5.3365604e-06 0.0001413941 2701 + 14600 1460 5.7248817e-06 0.00014521418 2701 + 14800 1480 6.2145391e-06 0.00016109563 2701 + 15000 1500 6.7347576e-06 0.00018481456 2701 + 15200 1520 7.221694e-06 0.00020956545 2701 + 15400 1540 7.6762698e-06 0.0002293694 2701 + 15600 1560 8.1313425e-06 0.00024058679 2701 + 15800 1580 8.6053324e-06 0.00024015877 2701 + 16000 1600 9.1091988e-06 0.00022927412 2701 + 16200 1620 9.6165964e-06 0.00021035982 2701 + 16400 1640 1.0093906e-05 0.00018782673 2701 + 16600 1660 1.0561165e-05 0.00016863993 2701 + 16800 1680 1.1066274e-05 0.00015693261 2701 + 17000 1700 1.1661861e-05 0.00015221008 2701 + 17200 1720 1.236148e-05 0.00015781879 2701 + 17400 1740 1.3124872e-05 0.00017008789 2701 + 17600 1760 1.3924606e-05 0.00018628888 2701 + 17800 1780 1.4733479e-05 0.0002011741 2701 + 18000 1800 1.5558838e-05 0.00021115187 2701 + 18200 1820 1.6415631e-05 0.00021314897 2701 + 18400 1840 1.7287377e-05 0.00020793654 2701 + 18600 1860 1.8202577e-05 0.00019550685 2701 + 18800 1880 1.9126239e-05 0.00018102715 2701 + 19000 1900 2.0074716e-05 0.0001684831 2701 + 19200 1920 2.1090982e-05 0.00015956926 2701 + 19400 1940 2.2180303e-05 0.00015805759 2701 + 19600 1960 2.3330404e-05 0.00016157807 2701 + 19800 1980 2.4557652e-05 0.00017047221 2701 + 20000 2000 2.5841568e-05 0.00018216972 2701 + 20200 2020 2.7188233e-05 0.00018953358 2701 + 20400 2040 2.8576958e-05 0.00019304182 2701 + 20600 2060 2.999218e-05 0.00019239757 2701 + 20800 2080 3.1437794e-05 0.00018759619 2701 + 21000 2100 3.2938831e-05 0.00017863274 2701 + 21200 2120 3.4506515e-05 0.00016911647 2701 + 21400 2140 3.6126713e-05 0.00016161126 2701 + 21600 2160 3.7812343e-05 0.0001583968 2701 + 21800 2180 3.9564996e-05 0.00016178647 2701 + 22000 2200 4.1406387e-05 0.00016872633 2701 + 22200 2220 4.3340255e-05 0.00017435061 2701 + 22400 2240 4.5333317e-05 0.00017910049 2701 + 22600 2260 4.7311785e-05 0.0001800877 2701 + 22800 2280 4.9303605e-05 0.00017728464 2701 + 23000 2300 5.1334424e-05 0.00017486007 2701 + 23200 2320 5.3402091e-05 0.00016867905 2701 + 23400 2340 5.5505853e-05 0.00016402807 2701 + 23600 2360 5.7679415e-05 0.00016343865 2701 + 23800 2380 5.9920078e-05 0.00016623374 2701 + 24000 2400 6.2239328e-05 0.00017028032 2701 + 24200 2420 6.4624902e-05 0.00017371561 2701 + 24400 2440 6.7054046e-05 0.00017565916 2701 + 24600 2460 6.9522453e-05 0.00017545566 2701 + 24800 2480 7.2079202e-05 0.00017437049 2701 + 25000 2500 7.4716585e-05 0.00017043497 2701 + 25200 2520 7.7415627e-05 0.00016579093 2701 + 25400 2540 8.0169507e-05 0.00016268419 2701 + 25600 2560 8.3001779e-05 0.00016233687 2701 + 25800 2580 8.5921287e-05 0.00016275719 2701 + 26000 2600 8.8880908e-05 0.00016425339 2701 + 26200 2620 9.1881788e-05 0.00016478504 2701 + 26400 2640 9.4969348e-05 0.00016371806 2701 + 26600 2660 9.817611e-05 0.00016339555 2701 + 26800 2680 0.00010146396 0.00015937569 2701 + 27000 2700 0.00010485972 0.0001562082 2701 + 27200 2720 0.00010837565 0.00015181198 2701 + 27400 2740 0.00011187666 0.00015162336 2701 + 27600 2760 0.00011543324 0.0001606148 2701 + 27800 2780 0.00011905739 0.00016161123 2701 + 28000 2800 0.00012280117 0.00016267347 2701 + 28200 2820 0.00012665753 0.00016393863 2701 + 28400 2840 0.00013061568 0.00016168097 2701 + 28600 2860 0.00013469542 0.00015439793 2701 + 28800 2880 0.00013889392 0.00014870639 2701 + 29000 2900 0.00014307887 0.00015020156 2701 + 29200 2920 0.00014714875 0.00015727801 2701 + 29400 2940 0.0001510796 0.00016230922 2701 + 29600 2960 0.0001551489 0.00016725059 2701 + 29800 2980 0.00015918695 0.0001556229 2701 + 30000 3000 0.00016145717 0.00015704562 2701 + 30200 3020 0.00016164704 0.00015902669 2701 + 30400 3040 0.00016250791 0.00017587854 2701 + 30600 3060 0.0001639094 0.00016958759 2701 + 30800 3080 0.00016479103 0.00016810892 2701 + 31000 3100 0.00016521873 0.00016027053 2701 + 31200 3120 0.00016540216 0.00015397865 2701 + 31400 3140 0.00016690063 0.00015955009 2701 + 31600 3160 0.00016832002 0.00015593907 2701 + 31800 3180 0.00016948949 0.00015690982 2701 + 32000 3200 0.0001700061 0.00016199222 2701 + 32200 3220 0.00017122936 0.00016220019 2701 + 32400 3240 0.00017198531 0.00015194229 2701 + 32600 3260 0.00017286097 0.00014880433 2701 + 32800 3280 0.00017395847 0.00014887179 2701 + 33000 3300 0.00017527125 0.00015338612 2701 + 33200 3320 0.00017667877 0.00014965389 2701 + 33400 3340 0.00017944144 0.00014195087 2701 + 33600 3360 0.0001807053 0.00014509998 2701 + 33800 3380 0.00018242869 0.00014683629 2701 + 34000 3400 0.00018415985 0.00014295872 2701 + 34200 3420 0.00018635902 0.00013823794 2701 + 34400 3440 0.00018885401 0.00013629126 2701 + 34600 3460 0.00019106836 0.000138816 2701 + 34800 3480 0.00019256787 0.00014358744 2701 + 35000 3500 0.00019410016 0.0001420669 2701 + 35200 3520 0.00019563657 0.0001340349 2701 + 35400 3540 0.00019734994 0.00012994197 2701 + 35600 3560 0.00019880477 0.00013331695 2701 + 35800 3580 0.00020014422 0.00013848097 2701 + 36000 3600 0.00020165626 0.00013796434 2701 + 36200 3620 0.00020297057 0.0001346407 2701 + 36400 3640 0.00020432584 0.00012838525 2701 + 36600 3660 0.00020530152 0.00012848442 2701 + 36800 3680 0.00020709012 0.0001296875 2701 + 37000 3700 0.00020939979 0.00017016832 2701 + 37200 3720 0.00021026158 0.00017388254 2701 + 37400 3740 0.00021203076 0.00012169741 2701 + 37600 3760 0.00021407912 0.00012467048 2701 + 37800 3780 0.00021652866 0.000129545 2701 + 38000 3800 0.00021927979 0.00013537464 2701 + 38200 3820 0.00022175274 0.00014124275 2701 + 38400 3840 0.00022431717 0.0001456533 2701 + 38600 3860 0.00022586947 0.00015646735 2701 + 38800 3880 0.00021974508 0.0001467496 2701 + 39000 3900 0.00021270891 0.0001291023 2701 + 39200 3920 0.00020709839 0.00014468038 2701 + 39400 3940 0.00020138943 0.000156103 2701 + 39600 3960 0.00019579027 0.00015207179 2701 + 39800 3980 0.00019219602 0.0001548601 2701 + 40000 4000 0.00018931715 0.00013543387 2701 +Loop time of 169.513 on 4 procs for 40000 steps with 2701 atoms + +Performance: 2038784.562 tau/day, 235.970 timesteps/s, 637.356 katom-step/s +99.7% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 16.279 | 22.828 | 28 | 98.9 | 13.47 +Bond | 0.88503 | 1.4645 | 2.0916 | 36.3 | 0.86 +Neigh | 29.832 | 29.954 | 30.069 | 1.5 | 17.67 +Comm | 1.2274 | 1.3406 | 1.4623 | 7.3 | 0.79 +Output | 0.0041506 | 0.0054325 | 0.0062685 | 1.1 | 0.00 +Modify | 107.8 | 113.27 | 120.23 | 47.8 | 66.82 +Other | | 0.6549 | | | 0.39 + +Nlocal: 675.25 ave 1362 max 1 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 94.75 ave 154 max 45 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Neighs: 10485 ave 21200 max 18 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +FullNghs: 20408.5 ave 41306 max 18 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 81634 +Ave neighs/atom = 30.223621 +Ave special neighs/atom = 1.7304702 +Neighbor list builds = 39994 +Dangerous builds = 0 +Total wall time: 0:02:50